1-(5-chloro-2-methoxyphenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine

C14H20ClNO3S — CID 104545857

IUPAC1-(5-chloro-2-methoxyphenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine
SMILESCNC(c1cc(Cl)ccc1OC)C1CCCCS1(=O)=O
InChIInChI=1S/C14H20ClNO3S/c1-16-14(13-5-3-4-8-20(13,17)18)11-9-10(15)6-7-12(11)19-2/h6-7,9,13-14,16H,3-5,8H2,1-2H3
InChIKeyXOFQRXILQMWETA-UHFFFAOYSA-N
MW317.84 g/mol
LogP2.58
Rot. Bonds4

About 1-(5-chloro-2-methoxyphenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine

1-(5-chloro-2-methoxyphenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine (PubChem CID 104545857) has the molecular formula C14H20ClNO3S and a molecular weight of 317.84 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine
PubChem CID104545857
Molecular FormulaC14H20ClNO3S
Molecular Weight317.84 g/mol
Exact Mass317.09
IUPAC Name1-(5-chloro-2-methoxyphenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine
SMILESCNC(c1cc(Cl)ccc1OC)C1CCCCS1(=O)=O
InChIInChI=1S/C14H20ClNO3S/c1-16-14(13-5-3-4-8-20(13,17)18)11-9-10(15)6-7-12(11)19-2/h6-7,9,13-14,16H,3-5,8H2,1-2H3
InChIKeyXOFQRXILQMWETA-UHFFFAOYSA-N
XLogP2.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.84
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(5-chloro-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methyl]hydrazine
CID 105300920
N-[(5-chloro-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine
CID 104545953
1-(2,5-dichloro-4-methoxyphenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine
CID 104519095
1-(2-chlorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine
CID 115801368
[(2,5-dimethoxyphenyl)-(1,1-dioxothian-2-yl)methyl]hydrazine
CID 105305124
[(1,1-dioxothian-2-yl)-(2-methoxy-5-methylphenyl)methyl]hydrazine
CID 105303562
1-(5-chloro-2-methoxyphenyl)-N-methyl-1-piperidin-2-ylmethanamine
CID 116951152
N-[(5-bromo-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine
CID 104518557
1-(1,1-dioxothian-2-yl)-1-(2-ethoxyphenyl)-N-methylmethanamine
CID 115853689
2-[chloro-(2,5-dimethoxyphenyl)methyl]thiane 1,1-dioxide
CID 104521297
1-(2,3-dimethylphenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine
CID 115850460
2-[chloro-(5-fluoro-2-methoxyphenyl)methyl]thiane 1,1-dioxide
CID 104521361

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine (CID 104545857) is 1-(5-chloro-2-methoxyphenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine is CNC(c1cc(Cl)ccc1OC)C1CCCCS1(=O)=O.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine?
The InChIKey is XOFQRXILQMWETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO3S/c1-16-14(13-5-3-4-8-20(13,17)18)11-9-10(15)6-7-12(11)19-2/h6-7,9,13-14,16H,3-5,8H2,1-2H3.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine?
1-(5-chloro-2-methoxyphenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine has a molecular weight of 317.84 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine is sourced from PubChem (CID 104545857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).